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1076199-60-4 molecular structure
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tert-butyl 3-(2-{[(tert-butoxy)carbonyl]amino}-2-({1-[3-(sulfanylcarbamoyl)phenyl]-1,4,7,10-tetraoxadodecan-12-yl}carbamoyl)acetamido)propanoate

ChemBase ID: 163224
Molecular Formular: C30H48N4O11S
Molecular Mass: 672.78732
Monoisotopic Mass: 672.30402938
SMILES and InChIs

SMILES:
N(CCOCCOCCOCCOc1cccc(c1)C(=O)NS)C(=O)C(C(=O)NCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
Canonical SMILES:
SNC(=O)c1cccc(c1)OCCOCCOCCOCCNC(=O)C(C(=O)NCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C30H48N4O11S/c1-29(2,3)44-23(35)10-11-31-26(37)24(33-28(39)45-30(4,5)6)27(38)32-12-13-40-14-15-41-16-17-42-18-19-43-22-9-7-8-21(20-22)25(36)34-46/h7-9,20,24,46H,10-19H2,1-6H3,(H,31,37)(H,32,38)(H,33,39)(H,34,36)
InChIKey:
GYNKDJOZCMTLDR-UHFFFAOYSA-N

Cite this record

CBID:163224 http://www.chembase.cn/molecule-163224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(2-{[(tert-butoxy)carbonyl]amino}-2-({1-[3-(sulfanylcarbamoyl)phenyl]-1,4,7,10-tetraoxadodecan-12-yl}carbamoyl)acetamido)propanoate
IUPAC Traditional name
tert-butyl 3-{2-[(tert-butoxycarbonyl)amino]-2-({1-[3-(sulfanylcarbamoyl)phenyl]-1,4,7,10-tetraoxadodecan-12-yl}carbamoyl)acetamido}propanoate
Synonyms
6-[[(1,1-Dimethylethoxy)carbonyl]amino]-19-[3-[(mercaptoamino)carbonyl]phenoxy]-5,7-dioxo-11,14,17-trioxa-4,8-diazanonadecanoic Acid 1,1-Dimethylethyl Ester
tert-Butyl 14-(N-Boc-amino)-1-[3-(mercaptocarbamoyl)phenoxy]-13,15-dioxo-3,6,9-trioxa- 12,16-diazanonadecan-19-oate
CAS Number
1076199-60-4
PubChem SID
162257359
PubChem CID
45038502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B690435 external link Add to cart
PubChem 45038502 external link
Data Source Data ID Price
TRC
B690435 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.337076  H Acceptors
H Donor LogD (pH = 5.5) 1.1834191 
LogD (pH = 7.4) 1.1834147  Log P 1.1834192 
Molar Refractivity 168.1699 cm3 Polarizability 66.62511 Å3
Polar Surface Area 188.85 Å2 Rotatable Bonds 24 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dimethyl Sulfoxide expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Apperance
Clear Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

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PATENTS

PATENTS

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